LIPID MAPS

Structure Database (LMSD)

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Common Name

Dichloroacetic acid

Systematic Name

2,2-dichloroacetic acid

Synonyms

LM ID

LMFA01090070

Formula

C₂H₂Cl₂O₂

Exact Mass

Calculate m/z

127.943186

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

View MassBank spectra

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Asparagopsis taxiformis (#260499)

Florideophyceae (#2806)

Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002

Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)

JXTHNDFMNIQAHM-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

SMILES (Click to copy)

C(C(Cl)Cl)(=O)O

Other Databases

KEGG ID

C11149

CHEBI ID

36386

PubChem CID

6597

PDB ID

TF4

Calculated Physicochemical Properties

Heavy Atoms 6

Rings 0

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 88.52

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 1.16

Molar Refractivity 23.64

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